1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea

C17H19N5OS — CID 71976448

IUPAC1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea
SMILESCc1nc(C)n(Cc2cccc(NC(=O)NCc3ccsc3)c2)n1
InChIInChI=1S/C17H19N5OS/c1-12-19-13(2)22(21-12)10-14-4-3-5-16(8-14)20-17(23)18-9-15-6-7-24-11-15/h3-8,11H,9-10H2,1-2H3,(H2,18,20,23)
InChIKeyFTDUSQOWOZLXEH-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.33
Rot. Bonds5

About 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea

1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea (PubChem CID 71976448) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea
PubChem CID71976448
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea
SMILESCc1nc(C)n(Cc2cccc(NC(=O)NCc3ccsc3)c2)n1
InChIInChI=1S/C17H19N5OS/c1-12-19-13(2)22(21-12)10-14-4-3-5-16(8-14)20-17(23)18-9-15-6-7-24-11-15/h3-8,11H,9-10H2,1-2H3,(H2,18,20,23)
InChIKeyFTDUSQOWOZLXEH-UHFFFAOYSA-N
XLogP3.33
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea with MolForge

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Related Compounds

1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea
CID 71858476
1-[3-(1-hydroxyethyl)phenyl]-3-(thiophen-3-ylmethyl)urea
CID 55173709
3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
CID 91660455
1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea
CID 78874516
N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 62448275
2-[3-(thiophen-3-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 63244370
2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120801241
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 86902338
N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-(4-methylpyrazol-1-yl)piperidine-1-carboxamide
CID 166227798
1-[3-(oxan-2-ylmethoxymethyl)phenyl]-3-(thiophen-3-ylmethyl)urea
CID 102556165
1-(4-acetylphenyl)-3-(thiophen-3-ylmethyl)urea
CID 60765071
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 86902460

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea (CID 71976448) is 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea is Cc1nc(C)n(Cc2cccc(NC(=O)NCc3ccsc3)c2)n1.
What is the InChIKey of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea?
The InChIKey is FTDUSQOWOZLXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-12-19-13(2)22(21-12)10-14-4-3-5-16(8-14)20-17(23)18-9-15-6-7-24-11-15/h3-8,11H,9-10H2,1-2H3,(H2,18,20,23).
What are the key properties of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea?
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea has a molecular weight of 341.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 71976448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).